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#$Date: 2021-02-16 11:19:52 +0200 (Tue, 16 Feb 2021) $
#$Revision: 262002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/04/1560419.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1560419
loop_
_publ_author_name
'Zhang, Xiaolei'
'Chen, Chen'
'Liu, Xiaoli'
'Gao, Peng'
'Hu, Ming'
_publ_section_title
;
 Series of chiral interpenetrating 3d--4f heterometallic MOFs: Luminescent
 sensors and magnetic properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              360
_journal_page_last               366
_journal_paper_doi               10.1016/j.jssc.2017.06.020
_journal_volume                  253
_journal_year                    2017
_chemical_formula_sum            'C22 H14 Lu N5 O9 Zn'
_chemical_formula_weight         732.72
_space_group_IT_number           76
_space_group_name_Hall           'P 4w'
_space_group_name_H-M_alt        'P 41'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 41'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2070(6)
_cell_length_b                   12.2070(6)
_cell_length_c                   15.0352(9)
_cell_measurement_reflns_used    966
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.8700
_cell_measurement_theta_min      4.6650
_cell_volume                     2240.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.1113
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3777
_diffrn_reflns_theta_full        67.07
_diffrn_reflns_theta_max         67.07
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    10.155
_exptl_absorpt_correction_T_max  0.5367
_exptl_absorpt_correction_T_min  0.4972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.968
_refine_diff_density_min         -1.906
_refine_diff_density_rms         0.430
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         2765
_refine_ls_number_restraints     967
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.1051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2588
_refine_ls_wR_factor_ref         0.2832
_reflns_number_gt                2237
_reflns_number_total             2765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-253-360.cif
_cod_data_source_block           exp_6389
_cod_original_sg_symbol_H-M      P41
_cod_database_code               1560419
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z+1/4'
'-x, -y, z+1/2'
'y, -x, z+3/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu -0.02115(11) 1.05165(11) 0.46847(7) 0.0340(4) Uani 1 1 d U . .
Zn1 Zn 0.20022(18) 0.82396(19) 0.58638(17) 0.0100(5) Uani 1 1 d U . .
N1 N 0.1168(13) 0.6656(14) 0.5882(14) 0.0194(17) Uani 1 1 d U . .
N2 N 0.3259(14) 0.7096(15) 0.5668(13) 0.0191(15) Uani 1 1 d U . .
C45 C 0.3791(17) 0.5229(18) 0.5470(16) 0.0209(17) Uani 1 1 d U . .
H45 H 0.3577 0.4508 0.5370 0.025 Uiso 1 1 calc R . .
C44 C 0.5142(18) 0.6667(17) 0.5418(15) 0.0207(17) Uani 1 1 d U . .
H44 H 0.5851 0.6911 0.5306 0.025 Uiso 1 1 calc R . .
N5 N 0.3515(13) 0.9135(14) 0.5864(14) 0.0194(16) Uani 1 1 d U . .
O1 O 0.9214(11) 0.2484(12) 0.4816(12) 0.025(2) Uani 1 1 d U . .
O2 O 0.8016(12) 0.1266(12) 0.4979(11) 0.023(2) Uani 1 1 d U . .
O3 O 0.1264(12) 0.9135(11) 0.4954(10) 0.0169(15) Uani 1 1 d U . .
O4 O 0.2154(11) 0.8335(11) 0.3775(10) 0.014(2) Uani 1 1 d U . .
O5 O 0.0906(11) 0.9661(11) 0.3613(10) 0.0145(19) Uani 1 1 d U . .
O6 O -0.0987(11) 0.9272(11) 0.5730(10) 0.0142(18) Uani 1 1 d U . .
O7 O -0.2100(12) 0.7850(11) 0.5361(9) 0.016(3) Uani 1 1 d U . .
O8 O -0.1210(12) 0.8905(11) 0.4375(9) 0.0147(18) Uani 1 1 d U . .
O9 O 0.1406(11) 1.1692(12) 0.4540(10) 0.019(3) Uani 1 1 d U . .
H9B H 0.1906 1.1459 0.4885 0.028 Uiso 1 1 d R . .
H9C H 0.1635 1.1676 0.4006 0.028 Uiso 1 1 d R . .
C1 C 0.0129(16) 0.6511(17) 0.6059(15) 0.0180(18) Uani 1 1 d U . .
H1 H -0.0321 0.7122 0.6114 0.022 Uiso 1 1 calc R . .
C2 C -0.0317(17) 0.5496(18) 0.6164(17) 0.021(2) Uani 1 1 d U . .
H2 H -0.1054 0.5418 0.6306 0.026 Uiso 1 1 calc R . .
C3 C 0.0362(18) 0.4558(17) 0.6054(17) 0.023(2) Uani 1 1 d U . .
H3 H 0.0101 0.3848 0.6129 0.027 Uiso 1 1 calc R . .
C4 C 0.1406(17) 0.4772(18) 0.5833(17) 0.0224(19) Uani 1 1 d U . .
H4A H 0.1853 0.4172 0.5716 0.027 Uiso 1 1 calc R . .
C5 C 0.1856(17) 0.5737(17) 0.5766(16) 0.0206(17) Uani 1 1 d U . .
C6 C 0.3055(16) 0.5989(17) 0.5693(15) 0.0192(16) Uani 1 1 d U . .
C7 C 0.4899(17) 0.5536(17) 0.5389(17) 0.0207(17) Uani 1 1 d U . .
C8 C 0.4338(17) 0.7394(17) 0.5610(16) 0.0202(16) Uani 1 1 d U . .
C9 C 0.4440(17) 0.8564(17) 0.5711(16) 0.0198(17) Uani 1 1 d U . .
C10 C 0.5508(17) 0.9117(18) 0.5759(16) 0.0221(19) Uani 1 1 d U . .
H10 H 0.6148 0.8709 0.5709 0.026 Uiso 1 1 calc R . .
C11 C 0.5564(18) 1.0134(18) 0.5865(19) 0.024(2) Uani 1 1 d U . .
H11 H 0.6239 1.0482 0.5813 0.029 Uiso 1 1 calc R . .
C12 C 0.4592(18) 1.0784(18) 0.6069(17) 0.024(2) Uani 1 1 d U . .
H12 H 0.4629 1.1535 0.6167 0.029 Uiso 1 1 calc R . .
C13 C 0.3634(17) 1.0225(17) 0.6107(16) 0.0200(19) Uani 1 1 d U . .
H13 H 0.3017 1.0596 0.6309 0.024 Uiso 1 1 calc R . .
C14 C 0.5790(17) 0.4686(17) 0.5235(16) 0.0208(18) Uani 1 1 d U . .
C15 C 0.6864(17) 0.4966(19) 0.5204(17) 0.024(2) Uani 1 1 d U . .
H15 H 0.7062 0.5699 0.5252 0.028 Uiso 1 1 calc R . .
C16 C 0.7651(18) 0.4202(18) 0.5103(17) 0.0235(19) Uani 1 1 d U . .
H16 H 0.8383 0.4413 0.5094 0.028 Uiso 1 1 calc R . .
C17 C 0.7384(17) 0.3120(17) 0.5014(17) 0.022(2) Uani 1 1 d U . .
C18 C 0.6261(18) 0.2817(18) 0.4952(17) 0.0242(19) Uani 1 1 d U . .
H18 H 0.6047 0.2111 0.4799 0.029 Uiso 1 1 calc R . .
C19 C 0.5505(18) 0.3630(18) 0.5133(17) 0.0238(19) Uani 1 1 d U . .
H19 H 0.4770 0.3439 0.5186 0.029 Uiso 1 1 calc R . .
C20 C 0.8245(17) 0.2183(18) 0.4953(16) 0.023(2) Uani 1 1 d U . .
C21 C 0.1460(16) 0.9031(16) 0.4110(14) 0.0132(19) Uani 1 1 d U . .
C22 C -0.1442(17) 0.8650(16) 0.5171(14) 0.016(2) Uani 1 1 d U . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -6.6179 4.6937 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Lu1 O6 153.9(5) 2_665 4_464
O5 Lu1 O5 124.1(4) 2_665 .
O6 Lu1 O5 68.1(5) 4_464 .
O5 Lu1 O8 120.5(5) 2_665 .
O6 Lu1 O8 83.2(5) 4_464 .
O5 Lu1 O8 78.1(5) . .
O5 Lu1 O6 68.4(5) 2_665 .
O6 Lu1 O6 131.6(4) 4_464 .
O5 Lu1 O6 113.5(5) . .
O8 Lu1 O6 52.6(5) . .
O5 Lu1 O2 90.7(5) 2_665 1_465
O6 Lu1 O2 80.6(5) 4_464 1_465
O5 Lu1 O2 145.2(6) . 1_465
O8 Lu1 O2 83.6(5) . 1_465
O6 Lu1 O2 76.2(5) . 1_465
O5 Lu1 O9 74.1(5) 2_665 .
O6 Lu1 O9 89.5(5) 4_464 .
O5 Lu1 O9 74.5(5) . .
O8 Lu1 O9 152.4(5) . .
O6 Lu1 O9 138.8(5) . .
O2 Lu1 O9 121.5(5) 1_465 .
O5 Lu1 O3 77.2(5) 2_665 .
O6 Lu1 O3 120.6(5) 4_464 .
O5 Lu1 O3 52.7(5) . .
O8 Lu1 O3 80.9(4) . .
O6 Lu1 O3 75.5(5) . .
O2 Lu1 O3 151.6(5) 1_465 .
O9 Lu1 O3 80.1(5) . .
O5 Lu1 O1 79.1(5) 2_665 1_465
O6 Lu1 O1 76.3(5) 4_464 1_465
O5 Lu1 O1 129.8(5) . 1_465
O8 Lu1 O1 132.0(5) . 1_465
O6 Lu1 O1 116.6(5) . 1_465
O2 Lu1 O1 50.7(5) 1_465 1_465
O9 Lu1 O1 70.9(5) . 1_465
O3 Lu1 O1 146.5(5) . 1_465
O5 Lu1 C20 84.9(6) 2_665 1_465
O6 Lu1 C20 77.1(6) 4_464 1_465
O5 Lu1 C20 144.1(6) . 1_465
O8 Lu1 C20 106.6(6) . 1_465
O6 Lu1 C20 95.8(6) . 1_465
O2 Lu1 C20 24.1(6) 1_465 1_465
O9 Lu1 C20 97.4(6) . 1_465
O3 Lu1 C20 161.9(6) . 1_465
O1 Lu1 C20 26.6(6) 1_465 1_465
O5 Lu1 Lu1 149.0(4) 2_665 4_464
O6 Lu1 Lu1 35.2(3) 4_464 4_464
O5 Lu1 Lu1 33.1(3) . 4_464
O8 Lu1 Lu1 81.2(3) . 4_464
O6 Lu1 Lu1 132.0(3) . 4_464
O2 Lu1 Lu1 115.1(4) 1_465 4_464
O9 Lu1 Lu1 77.6(3) . 4_464
O3 Lu1 Lu1 85.8(3) . 4_464
O1 Lu1 Lu1 103.4(4) 1_465 4_464
C20 Lu1 Lu1 111.3(5) 1_465 4_464
O5 Lu1 Lu1 34.0(3) 2_665 2_665
O6 Lu1 Lu1 158.9(3) 4_464 2_665
O5 Lu1 Lu1 128.1(3) . 2_665
O8 Lu1 Lu1 87.2(3) . 2_665
O6 Lu1 Lu1 34.6(3) . 2_665
O2 Lu1 Lu1 79.7(4) 1_465 2_665
O9 Lu1 Lu1 107.3(4) . 2_665
O3 Lu1 Lu1 76.0(3) . 2_665
O1 Lu1 Lu1 96.7(4) 1_465 2_665
C20 Lu1 Lu1 87.8(5) 1_465 2_665
Lu1 Lu1 Lu1 159.77(4) 4_464 2_665
O3 Zn1 O8 95.1(6) . 2_665
O3 Zn1 N2 127.4(7) . .
O8 Zn1 N2 137.5(7) 2_665 .
O3 Zn1 N5 96.4(7) . .
O8 Zn1 N5 107.8(6) 2_665 .
N2 Zn1 N5 73.1(7) . .
O3 Zn1 N1 106.6(7) . .
O8 Zn1 N1 91.7(6) 2_665 .
N2 Zn1 N1 75.7(6) . .
N5 Zn1 N1 148.4(6) . .
C1 N1 C5 119.6(18) . .
C1 N1 Zn1 125.0(14) . .
C5 N1 Zn1 115.1(13) . .
C8 N2 C6 115.9(16) . .
C8 N2 Zn1 122.5(14) . .
C6 N2 Zn1 121.2(13) . .
C6 C45 C7 119(2) . .
C8 C44 C7 120(2) . .
C9 N5 C13 117.0(18) . .
C9 N5 Zn1 117.2(14) . .
C13 N5 Zn1 125.4(13) . .
C20 O1 Lu1 89.8(12) . 1_645
C20 O2 Lu1 98.4(13) . 1_645
C21 O3 Zn1 122.8(13) . .
C21 O3 Lu1 92.3(11) . .
Zn1 O3 Lu1 144.7(7) . .
C21 O5 Lu1 147.0(13) . 4_464
C21 O5 Lu1 100.0(12) . .
Lu1 O5 Lu1 112.9(6) 4_464 .
C22 O6 Lu1 152.9(13) . 2_665
C22 O6 Lu1 96.9(13) . .
Lu1 O6 Lu1 110.2(5) 2_665 .
C22 O8 Zn1 120.4(13) . 4_464
C22 O8 Lu1 97.7(12) . .
Zn1 O8 Lu1 141.8(7) 4_464 .
N1 C1 C2 122.2(19) . .
C1 C2 C3 119(2) . .
C4 C3 C2 115(2) . .
C5 C4 C3 127(2) . .
C4 C5 N1 117.2(19) . .
C4 C5 C6 127.1(19) . .
N1 C5 C6 115.2(18) . .
C45 C6 N2 124(2) . .
C45 C6 C5 122.2(19) . .
N2 C6 C5 112.4(16) . .
C45 C7 C44 117.4(18) . .
C45 C7 C14 121.1(19) . .
C44 C7 C14 121.4(19) . .
C44 C8 N2 122(2) . .
C44 C8 C9 128(2) . .
N2 C8 C9 109.8(17) . .
N5 C9 C8 117.3(18) . .
N5 C9 C10 119.9(18) . .
C8 C9 C10 122.4(18) . .
C11 C10 C9 121(2) . .
C10 C11 C12 121(2) . .
C13 C12 C11 116(2) . .
C12 C13 N5 124.2(19) . .
C19 C14 C15 119.2(19) . .
C19 C14 C7 119.2(19) . .
C15 C14 C7 122(2) . .
C16 C15 C14 121(2) . .
C15 C16 C17 121(2) . .
C16 C17 C18 119.1(19) . .
C16 C17 C20 123.7(19) . .
C18 C17 C20 117.1(19) . .
C19 C18 C17 116(2) . .
C14 C19 C18 123(2) . .
O2 C20 O1 121.1(19) . .
O2 C20 C17 123(2) . .
O1 C20 C17 115.6(19) . .
O2 C20 Lu1 57.6(11) . 1_645
O1 C20 Lu1 63.6(10) . 1_645
C17 C20 Lu1 175.1(17) . 1_645
O5 C21 O3 114.8(17) . .
O5 C21 O4 120.9(19) . .
O3 C21 O4 124.2(18) . .
O6 C22 O8 112.5(17) . .
O6 C22 O7 125.4(19) . .
O8 C22 O7 122.1(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 O5 2.300(14) 2_665
Lu1 O6 2.348(14) 4_464
Lu1 O5 2.356(14) .
Lu1 O8 2.360(14) .
Lu1 O6 2.382(13) .
Lu1 O2 2.391(15) 1_465
Lu1 O9 2.450(14) .
Lu1 O3 2.501(14) .
Lu1 O1 2.510(14) 1_465
Lu1 C20 2.80(2) 1_465
Lu1 Lu1 3.8803(5) 4_464
Lu1 Lu1 3.8803(5) 2_665
Zn1 O3 1.969(14) .
Zn1 O8 1.998(14) 2_665
Zn1 N2 2.095(17) .
Zn1 N5 2.146(18) .
Zn1 N1 2.185(18) .
N1 C1 1.31(3) .
N1 C5 1.41(3) .
N2 C8 1.37(3) .
N2 C6 1.38(3) .
C45 C6 1.33(3) .
C45 C7 1.41(3) .
C44 C8 1.35(3) .
C44 C7 1.41(3) .
N5 C9 1.35(3) .
N5 C13 1.39(3) .
O1 C20 1.26(3) .
O1 Lu1 2.510(14) 1_645
O2 C20 1.15(3) .
O2 Lu1 2.391(15) 1_645
O3 C21 1.30(3) .
O4 C21 1.30(2) .
O5 C21 1.27(3) .
O5 Lu1 2.300(14) 4_464
O6 C22 1.26(3) .
O6 Lu1 2.348(14) 2_665
O7 C22 1.30(3) .
O8 C22 1.27(3) .
O8 Zn1 1.998(14) 4_464
C1 C2 1.36(3) .
C2 C3 1.42(3) .
C3 C4 1.34(3) .
C4 C5 1.30(3) .
C5 C6 1.50(3) .
C7 C14 1.52(3) .
C8 C9 1.44(3) .
C9 C10 1.47(3) .
C10 C11 1.25(3) .
C11 C12 1.46(3) .
C12 C13 1.36(3) .
C14 C19 1.34(3) .
C14 C15 1.36(3) .
C15 C16 1.35(3) .
C16 C17 1.37(3) .
C17 C18 1.42(3) .
C17 C20 1.55(3) .
C18 C19 1.38(3) .
C20 Lu1 2.80(2) 1_645
